Unimolecular evaporation of weakly bound clusters made of rigid molecules is considered from the points of view of statistical theories and molecular dynamics simulations. We explicitly work out expressions for the kinetic energy released and product angular momentum distributions within the sphere+sphere and sphere+linear rigid body assumptions of phase space theory (PST). Various approximations are investigated, including the shape of the interaction potential between the two fragments and the anharmonicity of the vibrational density of states. The comparison between phase space theory and simulation for nitrogen and methane clusters shows a quantitative agreement, thereby suggesting that PST is accurate in predicting statistical observables in a wide range of systems under various physical conditions.
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http://dx.doi.org/10.1063/1.1633258 | DOI Listing |
J Neural Eng
January 2025
Department of Neuroscience, Northwestern University, 303 East Chicago Ave, Chicago, Illinois, 60611, UNITED STATES.
Objective: Creating an intracortical brain-computer interface (iBCI) capable of seamless transitions between tasks and contexts would greatly enhance user experience. However, the nonlinearity in neural activity presents challenges to computing a global iBCI decoder. We aimed to develop a method that differs from a globally optimized decoder to address this issue.
View Article and Find Full Text PDFChem Sci
January 2025
Molecular Horizons and School of Chemistry and Molecular Bioscience, University of Wollongong Wollongong New South Wales 2522 Australia
Although electrostatic catalysis can enhance the kinetics and selectivity of reactions to produce greener synthetic processes, the highly directional nature of electrostatic interactions has limited widespread application. In this study, the influence of oriented electric fields (OEF) on radical addition and atom abstraction reactions are systematically explored with ion-trap mass spectrometry using structurally diverse distonic radical ions that maintain spatially separated charge and radical moieties. When installed on rigid molecular scaffolds, charged functional groups lock the magnitude and orientation of the internal electric field with respect to the radical site, creating an OEF which tunes the reactivity across the set of gas-phase carbon-centred radical reactions.
View Article and Find Full Text PDFRapid Commun Mass Spectrom
April 2025
Solar System Exploration Division, NASA Goddard Space Center, Greenbelt, Maryland, USA.
Rationale: Extraterrestrial amines and ammonia are critical ingredients for the formation of astrobiologically important compounds such as amino acids and nucleobases. However, conventional methods for analyzing the composition and isotopic ratios of volatile amines suffer from lengthy derivatization and purification procedures, high sample mass consumption, and chromatographic interferences from derivatization reagents and non-target compounds.
Methods: Here we demonstrate a highly efficient method to analyze the composition and compound specific isotopic ratios of C to C amines as well as ammonia based on solid phase micro-extraction (SPME) on-fiber derivatization.
Environ Sci Pollut Res Int
January 2025
Institute of Industrial Science (IIS), The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa City, 277-8575, Chiba, Japan.
During the Fukushima Daiichi Nuclear Power Plant (FDNPP) accident on March 11, 2011, radionuclides such as tritium were released into the environment across Japan, obscuring the natural background signal of tritium in precipitation. This anthropogenic component was rapidly washed out by precipitation according to measurements in Japan. However, the impact of the accident on the natural tritium-based estimation of water system transit times in Fukushima and other prefectures in Japan remains uncertain.
View Article and Find Full Text PDFJ Pineal Res
January 2025
Institute of Aerospace Medicine, German Aerospace Center (DLR), Cologne, Germany.
Circadian clocks in the body drive daily cycles in physiology and behavior. A master clock in the brain maintains synchrony with the environmental day-night cycle and uses internal signals to keep clocks in other tissues aligned. Work in cell cultures uncovered cyclic changes in tissue oxygenation that may serve to reset and synchronize circadian clocks.
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